Structure #1 Mrv0541 02241212082D 64 68 0 0 0 0 999 V2000 1.1748 0.8815 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3544 0.9687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1313 0.3018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2034 -0.4523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0237 -0.5395 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5095 0.1274 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3584 -1.2936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 0.6268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8097 0.7760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8168 0.1968 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2429 0.9032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0677 0.8875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4665 0.1653 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0405 -0.5412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2156 -0.5254 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4393 -1.2634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4938 1.5940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3298 0.0402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9146 -3.6603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1988 -3.2502 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 -2.4252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4802 -2.0151 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4774 -1.1901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7615 -0.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7588 0.0450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0429 0.4551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 1.2801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1905 -0.7752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9063 -1.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9091 -2.0103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6249 -2.4204 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3186 1.5782 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1935 3.9971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6049 3.4190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8100 3.6398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 3.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4264 3.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8378 2.7044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0429 2.9252 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 2.3471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6605 1.5483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6593 2.5679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2201 4.0813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8088 4.6593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6037 4.4386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1923 5.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2914 0.1495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0121 -6.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2065 -5.5774 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6093 -5.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 -4.2065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 -3.6373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4008 -2.8355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8037 -2.2663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -1.4645 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7895 -1.2319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4008 -0.8953 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4149 -3.8698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 -4.6716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 -5.2408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6234 -6.0426 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0102 -1.2492 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 5.4581 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1912 6.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 41 1 1 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 1 0 0 0 4 5 1 0 0 0 0 4 62 1 6 0 0 0 5 6 1 0 0 0 0 5 7 1 1 0 0 0 6 18 1 6 0 0 0 8 9 1 0 0 0 0 10 9 1 1 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 1 0 0 0 13 14 1 0 0 0 0 13 47 1 6 0 0 0 14 15 1 0 0 0 0 14 16 1 1 0 0 0 15 56 1 6 0 0 0 17 32 1 0 0 0 0 18 26 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 30 31 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 45 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 43 2 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 40 42 2 0 0 0 0 43 44 1 0 0 0 0 44 45 2 0 0 0 0 45 46 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 50 60 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 58 2 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 55 57 2 0 0 0 0 58 59 1 0 0 0 0 59 60 2 0 0 0 0 60 61 1 0 0 0 0 44 63 1 0 0 0 0 63 64 1 0 0 0 0 M END > FDB000269 > foodb > COC1=CC(\C=C\C(=O)O[C@H]2[C@H](OC[C@H]3O[C@@H](OC(=O)\C=C\C4=CC(OC)=C(O)C(OC)=C4)[C@H](OC(=O)\C=C\C4=CC=C(O)C(OC)=C4)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)=CC=C1O > InChI=1S/C43H48O21/c1-55-26-15-21(5-10-24(26)45)7-12-32(47)62-40-38(53)36(51)30(19-44)60-42(40)59-20-31-37(52)39(54)41(63-33(48)13-8-22-6-11-25(46)27(16-22)56-2)43(61-31)64-34(49)14-9-23-17-28(57-3)35(50)29(18-23)58-4/h5-18,30-31,36-46,50-54H,19-20H2,1-4H3/b12-7+,13-8+,14-9+/t30-,31-,36-,37-,38+,39+,40-,41-,42-,43+/m1/s1 > JULNRMTUIWVSQY-KAVFSUIXSA-N > C43H48O21 > 900.8286 > 900.268808598 > 18 > 88.80890800556041 > 0 > 8 > 0 > 0 > (2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate > 2.81 > 2.856916262666665 > -4.27 > 1 > 5 > 0 > 9.696106671773913 > 9.104369865528588 > -2.981084069384999 > 305.34999999999997 > 218.83530000000002 > 20 > 0 > 4.88e-02 g/l > (2R,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-5-{[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}oxan-2-yl]methoxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate > 0 > FDB000269 > 1-Sinapoyl-2,2'-diferuloylgentiobiose $$$$